2-[5-amino-4-[(1-methylpyridin-1-ium-3-yl)methylideneamino]pyrazol-1-yl]ethanol

C12H16N5O+ — CID 58810837

IUPAC2-[5-amino-4-[(1-methylpyridin-1-ium-3-yl)methylideneamino]pyrazol-1-yl]ethanol
SMILESC[n+]1cccc(/C=N/c2cnn(CCO)c2N)c1
InChIInChI=1S/C12H16N5O/c1-16-4-2-3-10(9-16)7-14-11-8-15-17(5-6-18)12(11)13/h2-4,7-9,18H,5-6,13H2,1H3/q+1/b14-7+
InChIKeyRJKKQKSPRXVGEA-VGOFMYFVSA-N
MW246.29 g/mol
LogP0.03
Rot. Bonds4

About 2-[5-amino-4-[(1-methylpyridin-1-ium-3-yl)methylideneamino]pyrazol-1-yl]ethanol

2-[5-amino-4-[(1-methylpyridin-1-ium-3-yl)methylideneamino]pyrazol-1-yl]ethanol (PubChem CID 58810837) has the molecular formula C12H16N5O+ and a molecular weight of 246.29 g/mol. Its IUPAC name is 2-[5-amino-4-[(1-methylpyridin-1-ium-3-yl)methylideneamino]pyrazol-1-yl]ethanol.

Molecular Properties

Compound Name2-[5-amino-4-[(1-methylpyridin-1-ium-3-yl)methylideneamino]pyrazol-1-yl]ethanol
PubChem CID58810837
Molecular FormulaC12H16N5O+
Molecular Weight246.29 g/mol
Exact Mass246.13
IUPAC Name2-[5-amino-4-[(1-methylpyridin-1-ium-3-yl)methylideneamino]pyrazol-1-yl]ethanol
SMILESC[n+]1cccc(/C=N/c2cnn(CCO)c2N)c1
InChIInChI=1S/C12H16N5O/c1-16-4-2-3-10(9-16)7-14-11-8-15-17(5-6-18)12(11)13/h2-4,7-9,18H,5-6,13H2,1H3/q+1/b14-7+
InChIKeyRJKKQKSPRXVGEA-VGOFMYFVSA-N
XLogP0.03
TPSA80.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.29
LogP ≤ 50.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[5-amino-4-[(1-methylpyridin-1-ium-3-yl)methylideneamino]pyrazol-1-yl]ethanol?
The IUPAC name of 2-[5-amino-4-[(1-methylpyridin-1-ium-3-yl)methylideneamino]pyrazol-1-yl]ethanol (CID 58810837) is 2-[5-amino-4-[(1-methylpyridin-1-ium-3-yl)methylideneamino]pyrazol-1-yl]ethanol.
What is the SMILES notation for 2-[5-amino-4-[(1-methylpyridin-1-ium-3-yl)methylideneamino]pyrazol-1-yl]ethanol?
The canonical SMILES for 2-[5-amino-4-[(1-methylpyridin-1-ium-3-yl)methylideneamino]pyrazol-1-yl]ethanol is C[n+]1cccc(/C=N/c2cnn(CCO)c2N)c1.
What is the InChIKey of 2-[5-amino-4-[(1-methylpyridin-1-ium-3-yl)methylideneamino]pyrazol-1-yl]ethanol?
The InChIKey is RJKKQKSPRXVGEA-VGOFMYFVSA-N. The full InChI is InChI=1S/C12H16N5O/c1-16-4-2-3-10(9-16)7-14-11-8-15-17(5-6-18)12(11)13/h2-4,7-9,18H,5-6,13H2,1H3/q+1/b14-7+.
What are the key properties of 2-[5-amino-4-[(1-methylpyridin-1-ium-3-yl)methylideneamino]pyrazol-1-yl]ethanol?
2-[5-amino-4-[(1-methylpyridin-1-ium-3-yl)methylideneamino]pyrazol-1-yl]ethanol has a molecular weight of 246.29 g/mol, XLogP of 0.03, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-amino-4-[(1-methylpyridin-1-ium-3-yl)methylideneamino]pyrazol-1-yl]ethanol is sourced from PubChem (CID 58810837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).